2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 753976
• 分子式: C19H27ClN8O
• 平均质量: 418.92368
• 单一同位素质量: 418.1996352
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H27ClN8O/c20-16-5-6-17(21-13-16)26-9-11-27(12-10-26)19(29)15-28-18(22-23-24-28)14-25-7-3-1-2-4-8-25/h5-6,13H,1-4,7-12,14-15H2
• InChIKey: VUOQCJZFLPNJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[(1-{2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]azepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.25410727
• LogD (pH = 7.4): 1.4222116
• Log P: 1.499672
• 摩尔折射率: 125.3575 cm^3
• 极化性: 42.380016 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.36
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5